1-[3-(pyridin-4-yl)azetidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 440159
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12c(c(co1)CC(=O)N1CC(C1)c1ccncc1)c(cc(c2C)C)C
• Canonical SMILES: O=C(N1CC(C1)c1ccncc1)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C21H22N2O2/c1-13-8-14(2)20-17(12-25-21(20)15(13)3)9-19(24)23-10-18(11-23)16-4-6-22-7-5-16/h4-8,12,18H,9-11H2,1-3H3
• InChIKey: GBUXZHAKTXTQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-4-yl)azetidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(pyridin-4-yl)azetidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• 别名: 4-{1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1203516
• LogD (pH = 7.4): 3.2329793
• Log P: 3.2346811
• 摩尔折射率: 98.1968 cm^3
• 极化性: 38.38749 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.17
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3